N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H14ClN3O4 — CID 1143884

IUPACN-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H14ClN3O4/c22-14-5-3-13(21-25-19-17(29-21)2-1-7-23-19)10-15(14)24-20(26)12-4-6-16-18(11-12)28-9-8-27-16/h1-7,10-11H,8-9H2,(H,24,26)
InChIKeyOMTYNRHIBRBUBC-UHFFFAOYSA-N
MW407.81 g/mol
LogP4.57
Rot. Bonds3

About N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1143884) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1143884
Molecular FormulaC21H14ClN3O4
Molecular Weight407.81 g/mol
Exact Mass407.07
IUPAC NameN-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H14ClN3O4/c22-14-5-3-13(21-25-19-17(29-21)2-1-7-23-19)10-15(14)24-20(26)12-4-6-16-18(11-12)28-9-8-27-16/h1-7,10-11H,8-9H2,(H,24,26)
InChIKeyOMTYNRHIBRBUBC-UHFFFAOYSA-N
XLogP4.57
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dichloro-N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1337028
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1115186
4-bromo-N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 3891570
3-chloro-N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxybenzamide
CID 3415669
N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1167017
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide
CID 4995674
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 3302134
N-[4-hydroxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135629625
2,4-dichloro-N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1337970
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethylbenzamide
CID 1284839
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334867
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 2980391

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1143884) is N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is OMTYNRHIBRBUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O4/c22-14-5-3-13(21-25-19-17(29-21)2-1-7-23-19)10-15(14)24-20(26)12-4-6-16-18(11-12)28-9-8-27-16/h1-7,10-11H,8-9H2,(H,24,26).
What are the key properties of N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 407.81 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1143884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).